element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 21:08:10 -553.399588 1.558719 BFGS: 1 21:08:10 -554.890439 1.087227 BFGS: 2 21:08:10 -556.835873 1.050104 BFGS: 3 21:08:10 -557.126489 1.039313 BFGS: 4 21:08:10 -557.426125 1.012744 BFGS: 5 21:08:10 -557.659262 0.983158 BFGS: 6 21:08:10 -557.813593 0.956218 BFGS: 7 21:08:11 -557.918424 0.932502 BFGS: 8 21:08:11 -558.010297 0.910615 BFGS: 9 21:08:11 -558.103571 0.889519 BFGS: 10 21:08:11 -558.200896 0.868768 BFGS: 11 21:08:11 -558.302007 0.848190 BFGS: 12 21:08:11 -558.406127 0.827708 BFGS: 13 21:08:11 -558.512474 0.807297 BFGS: 14 21:08:11 -558.620355 0.786943 BFGS: 15 21:08:11 -558.729162 0.766648 BFGS: 16 21:08:11 -558.838357 0.746413 BFGS: 17 21:08:11 -558.947467 0.726247 BFGS: 18 21:08:12 -559.056068 0.706155 BFGS: 19 21:08:12 -559.163789 0.686145 BFGS: 20 21:08:12 -559.270300 0.666226 BFGS: 21 21:08:12 -559.375315 0.646403 BFGS: 22 21:08:12 -559.478584 0.626683 BFGS: 23 21:08:12 -559.579890 0.607072 BFGS: 24 21:08:12 -559.679051 0.587576 BFGS: 25 21:08:12 -559.775910 0.568198 BFGS: 26 21:08:12 -559.870335 0.548942 BFGS: 27 21:08:12 -559.962216 0.529812 BFGS: 28 21:08:12 -560.051461 0.510810 BFGS: 29 21:08:13 -560.137995 0.491939 BFGS: 30 21:08:13 -560.221755 0.473198 BFGS: 31 21:08:13 -560.302694 0.454596 BFGS: 32 21:08:13 -560.380770 0.436132 BFGS: 33 21:08:13 -560.455954 0.417807 BFGS: 34 21:08:13 -560.528222 0.399611 BFGS: 35 21:08:13 -560.597556 0.381551 BFGS: 36 21:08:13 -560.663944 0.363627 BFGS: 37 21:08:13 -560.727377 0.345840 BFGS: 38 21:08:13 -560.787849 0.328177 BFGS: 39 21:08:13 -560.845356 0.310625 BFGS: 40 21:08:14 -560.899896 0.293183 BFGS: 41 21:08:14 -560.951467 0.275855 BFGS: 42 21:08:14 -561.000069 0.258649 BFGS: 43 21:08:14 -561.045704 0.241557 BFGS: 44 21:08:14 -561.088375 0.224582 BFGS: 45 21:08:14 -561.128085 0.207723 BFGS: 46 21:08:14 -561.164838 0.190981 BFGS: 47 21:08:14 -561.198639 0.174357 BFGS: 48 21:08:14 -561.229494 0.157851 BFGS: 49 21:08:14 -561.257409 0.141463 BFGS: 50 21:08:14 -561.282389 0.125193 BFGS: 51 21:08:15 -561.304439 0.109044 BFGS: 52 21:08:15 -561.323565 0.093014 BFGS: 53 21:08:15 -561.339772 0.077105 BFGS: 54 21:08:15 -561.353062 0.061318 BFGS: 55 21:08:15 -561.363439 0.045655 BFGS: 56 21:08:15 -561.370900 0.030118 BFGS: 57 21:08:15 -561.375440 0.014713 BFGS: 58 21:08:15 -561.377037 0.003619 BFGS: 59 21:08:15 -561.377044 0.002836 BFGS: 60 21:08:15 -561.377054 0.001320 BFGS: 61 21:08:15 -561.377058 0.000405 BFGS: 62 21:08:15 -561.377059 0.000131 BFGS: 63 21:08:16 -561.377059 0.000035 BFGS: 64 21:08:16 -561.377059 0.000011 BFGS: 65 21:08:16 -561.377059 0.000004 BFGS: 66 21:08:16 -561.377059 0.000001 BFGS: 67 21:08:16 -561.377059 0.000000 BFGS: 68 21:08:16 -561.377059 0.000000 BFGS: 69 21:08:16 -561.377059 0.000000 BFGS: 70 21:08:16 -561.377059 0.000000 BFGS: 71 21:08:16 -561.377059 0.000000 BFGS: 72 21:08:16 -561.377059 0.000000 BFGS: 73 21:08:16 -561.377059 0.000000 Minimization converged after 73 steps. Maximum force component: 6.590308290826857e-09 eV/Angstrom Maximum stress component: 6.776042535121857e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.33292771e-01 0.00000000e+00 0.00000000e+00] [2.66707229e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 5.76901965e-35] [1.00000000e+00 1.84608629e-35 7.33292771e-01] [1.00000000e+00 0.00000000e+00 2.66707229e-01] [7.33292771e-01 5.00000000e-01 5.00000000e-01] [2.66707229e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.33292771e-01 5.00000000e-01] [1.00000000e+00 7.66707229e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.33292771e-01] [1.00000000e+00 5.00000000e-01 7.66707229e-01] [2.33292771e-01 0.00000000e+00 5.00000000e-01] [7.66707229e-01 3.69217257e-35 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 9.23043143e-36 2.33292771e-01] [5.00000000e-01 0.00000000e+00 7.66707229e-01] [2.33292771e-01 5.00000000e-01 0.00000000e+00] [7.66707229e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 5.82522120e-65 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.61521572e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.61521572e-36] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.85236728e-01 3.85236728e-01 3.85236728e-01] [6.14763272e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 3.85236728e-01 6.14763272e-01] [6.14763272e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 3.85236728e-01] [3.85236728e-01 8.85236728e-01 8.85236728e-01] [6.14763272e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 8.85236728e-01 1.14763272e-01] [6.14763272e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 8.85236728e-01] [8.85236728e-01 3.85236728e-01 8.85236728e-01] [1.14763272e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 3.85236728e-01 1.14763272e-01] [1.14763272e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 8.85236728e-01] [8.85236728e-01 8.85236728e-01 3.85236728e-01] [1.14763272e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 8.85236728e-01 6.14763272e-01] [1.14763272e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 3.85236728e-01] [1.00000000e+00 1.69280419e-01 1.69280419e-01] [1.00000000e+00 8.30719581e-01 1.69280419e-01] [1.00000000e+00 1.69280419e-01 8.30719581e-01] [1.00000000e+00 8.30719581e-01 8.30719581e-01] [1.69280419e-01 7.96124711e-35 1.69280419e-01] [1.69280419e-01 1.66147766e-34 8.30719581e-01] [8.30719581e-01 0.00000000e+00 1.69280419e-01] [8.30719581e-01 0.00000000e+00 8.30719581e-01] [1.69280419e-01 1.69280419e-01 1.49994511e-35] [8.30719581e-01 1.69280419e-01 2.03069492e-34] [1.69280419e-01 8.30719581e-01 0.00000000e+00] [8.30719581e-01 8.30719581e-01 0.00000000e+00] [1.00000000e+00 6.69280419e-01 6.69280419e-01] [1.00000000e+00 3.30719581e-01 6.69280419e-01] [1.00000000e+00 6.69280419e-01 3.30719581e-01] [1.00000000e+00 3.30719581e-01 3.30719581e-01] [1.69280419e-01 5.00000000e-01 6.69280419e-01] [1.69280419e-01 5.00000000e-01 3.30719581e-01] [8.30719581e-01 5.00000000e-01 6.69280419e-01] [8.30719581e-01 5.00000000e-01 3.30719581e-01] [1.69280419e-01 6.69280419e-01 5.00000000e-01] [8.30719581e-01 6.69280419e-01 5.00000000e-01] [1.69280419e-01 3.30719581e-01 5.00000000e-01] [8.30719581e-01 3.30719581e-01 5.00000000e-01] [5.00000000e-01 1.69280419e-01 6.69280419e-01] [5.00000000e-01 8.30719581e-01 6.69280419e-01] [5.00000000e-01 1.69280419e-01 3.30719581e-01] [5.00000000e-01 8.30719581e-01 3.30719581e-01] [6.69280419e-01 9.23043143e-36 6.69280419e-01] [6.69280419e-01 1.93839060e-34 3.30719581e-01] [3.30719581e-01 0.00000000e+00 6.69280419e-01] [3.30719581e-01 0.00000000e+00 3.30719581e-01] [6.69280419e-01 1.69280419e-01 5.00000000e-01] [3.30719581e-01 1.69280419e-01 5.00000000e-01] [6.69280419e-01 8.30719581e-01 5.00000000e-01] [3.30719581e-01 8.30719581e-01 5.00000000e-01] [5.00000000e-01 6.69280419e-01 1.69280419e-01] [5.00000000e-01 3.30719581e-01 1.69280419e-01] [5.00000000e-01 6.69280419e-01 8.30719581e-01] [5.00000000e-01 3.30719581e-01 8.30719581e-01] [6.69280419e-01 5.00000000e-01 1.69280419e-01] [6.69280419e-01 5.00000000e-01 8.30719581e-01] [3.30719581e-01 5.00000000e-01 1.69280419e-01] [3.30719581e-01 5.00000000e-01 8.30719581e-01] [6.69280419e-01 6.69280419e-01 5.99978043e-35] [3.30719581e-01 6.69280419e-01 1.24610824e-34] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307714397, 4.5200435617638734e-32, 4.74225759527332e-33], [5.421429993142711e-32, 10.432502307714397, -4.971902576954775e-19], [1.3275117374758075e-32, -4.971902576955178e-19, 10.432502307714397]]) forces = [[ 3.56179436e-10 1.54320269e-42 1.07158766e-32] [-3.56179436e-10 -1.54320269e-42 -1.61906951e-43] [ 1.07158766e-32 3.56179436e-10 -1.69747334e-29] [-1.85094795e-42 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69747334e-29 3.56179436e-10] [-4.53230077e-43 1.69693755e-29 -3.56179436e-10] [ 3.56179436e-10 1.54320269e-42 2.14317532e-32] [-3.56179436e-10 -1.54320269e-42 -1.07158766e-32] [ 2.14317532e-32 3.56179436e-10 -1.69747334e-29] [-1.60738149e-32 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69747334e-29 3.56179436e-10] [-4.53230077e-43 1.69640175e-29 -3.56179436e-10] [ 3.56179436e-10 1.54320269e-42 2.14317532e-32] [-3.56179436e-10 -2.67896915e-33 -1.07158766e-32] [ 2.14317532e-32 3.56179436e-10 -1.69747334e-29] [ 1.07158766e-32 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69693755e-29 3.56179436e-10] [-4.53230077e-43 1.69747334e-29 -3.56179436e-10] [ 3.56179436e-10 1.54320269e-42 1.07158766e-32] [-3.56179436e-10 -1.54320269e-42 -1.07158766e-32] [ 1.07158766e-32 3.56179436e-10 -1.69747334e-29] [-2.14317532e-32 -3.56179436e-10 1.69747334e-29] [ 4.53230077e-43 -1.69747334e-29 3.56179436e-10] [-4.53230077e-43 1.69854493e-29 -3.56179436e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.67896915e-31 -2.14317532e-32 9.05491571e-31] [ 4.71498570e-31 2.73254853e-31 4.98288261e-31] [-2.08959593e-31 -1.12516704e-31 -7.55469299e-31] [ 7.07247854e-31 -5.35793829e-32 3.18797328e-31] [-3.00044544e-31 -6.96531978e-32 1.44664334e-31] [ 5.89373212e-32 -7.50111361e-32 -8.62628065e-31] [-5.89373212e-32 4.82214446e-32 7.12605793e-31] [-2.89328668e-31 5.35793829e-32 -2.41107223e-31] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 1.72144445e-11 -1.72144445e-11] [-1.72144445e-11 -1.72144445e-11 -1.72144445e-11] [ 1.72144445e-11 -1.72144445e-11 1.72144445e-11] [-1.72144445e-11 1.72144445e-11 1.72144445e-11] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [-1.07158766e-32 6.59030829e-09 -6.59030829e-09] [-3.21476298e-32 -6.59030829e-09 6.59030829e-09] [-1.07158765e-32 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14101120e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14079689e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14101120e-28] [-6.59030829e-09 6.59030829e-09 -3.14058257e-28] [ 6.59030829e-09 6.59030829e-09 -3.14101120e-28] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [-2.14317531e-32 6.59030829e-09 -6.59030829e-09] [-4.28635063e-32 -6.59030829e-09 6.59030829e-09] [-2.14317531e-32 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14079689e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14058257e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14090405e-28] [-6.59030829e-09 6.59030829e-09 -3.14068973e-28] [ 6.59030829e-09 6.59030829e-09 -3.14090405e-28] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [ 2.58616606e-41 6.59030829e-09 -6.59030829e-09] [-2.14317532e-32 -6.59030829e-09 6.59030829e-09] [ 4.26336897e-41 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14101120e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14079689e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14090405e-28] [-6.59030829e-09 6.59030829e-09 -3.14068973e-28] [ 6.59030829e-09 6.59030829e-09 -3.14090405e-28] [-4.26336897e-41 -6.59030829e-09 -6.59030829e-09] [-2.14317531e-32 6.59030829e-09 -6.59030829e-09] [-4.28635063e-32 -6.59030829e-09 6.59030829e-09] [-2.14317531e-32 6.59030829e-09 6.59030829e-09] [-6.59030829e-09 3.14079689e-28 -6.59030829e-09] [-6.59030829e-09 -3.14090405e-28 6.59030829e-09] [ 6.59030829e-09 3.14101120e-28 -6.59030829e-09] [ 6.59030829e-09 -3.14068973e-28 6.59030829e-09] [-6.59030829e-09 -6.59030829e-09 3.14079689e-28] [ 6.59030829e-09 -6.59030829e-09 3.14101120e-28] [-6.59030829e-09 6.59030829e-09 -3.14058257e-28] [ 6.59030829e-09 6.59030829e-09 -3.14079689e-28]] stress = [ 6.77604254e-11 6.77604254e-11 6.77604254e-11 -9.35243016e-27 -3.39754123e-34 3.75804957e-50] energy per atom = -4.839457407480025 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 21:08:38 -547.106746 1.486978 BFGS: 1 21:08:38 -547.317212 1.484290 BFGS: 2 21:08:38 -547.702887 1.475351 BFGS: 3 21:08:38 -547.994442 1.464572 BFGS: 4 21:08:38 -548.226919 1.452831 BFGS: 5 21:08:38 -548.424060 1.440643 BFGS: 6 21:08:39 -548.601172 1.428311 BFGS: 7 21:08:39 -548.767631 1.415998 BFGS: 8 21:08:39 -548.928955 1.403784 BFGS: 9 21:08:39 -549.088266 1.391610 BFGS: 10 21:08:39 -549.247317 1.379476 BFGS: 11 21:08:39 -549.407089 1.367408 BFGS: 12 21:08:39 -549.568102 1.355417 BFGS: 13 21:08:39 -549.730603 1.343507 BFGS: 14 21:08:39 -549.894678 1.331675 BFGS: 15 21:08:39 -550.060322 1.319920 BFGS: 16 21:08:39 -550.227472 1.308236 BFGS: 17 21:08:40 -550.396038 1.296618 BFGS: 18 21:08:40 -550.565912 1.285060 BFGS: 19 21:08:40 -550.736975 1.273557 BFGS: 20 21:08:40 -550.909109 1.262102 BFGS: 21 21:08:40 -551.082191 1.250690 BFGS: 22 21:08:40 -551.256101 1.239317 BFGS: 23 21:08:40 -551.430720 1.227976 BFGS: 24 21:08:40 -551.605931 1.216663 BFGS: 25 21:08:40 -551.781619 1.205373 BFGS: 26 21:08:40 -551.957672 1.194101 BFGS: 27 21:08:41 -552.133980 1.182843 BFGS: 28 21:08:41 -552.310435 1.171594 BFGS: 29 21:08:41 -552.486930 1.160350 BFGS: 30 21:08:41 -552.663363 1.149106 BFGS: 31 21:08:41 -552.839631 1.137860 BFGS: 32 21:08:41 -553.015637 1.126606 BFGS: 33 21:08:41 -553.191282 1.115340 BFGS: 34 21:08:41 -553.366473 1.104060 BFGS: 35 21:08:41 -553.541118 1.092761 BFGS: 36 21:08:41 -553.715127 1.081440 BFGS: 37 21:08:41 -553.888415 1.070094 BFGS: 38 21:08:42 -554.060896 1.058719 BFGS: 39 21:08:42 -554.232489 1.047313 BFGS: 40 21:08:42 -554.403116 1.035872 BFGS: 41 21:08:42 -554.572702 1.024393 BFGS: 42 21:08:42 -554.741172 1.012874 BFGS: 43 21:08:42 -554.908458 1.001312 BFGS: 44 21:08:42 -555.074492 0.989704 BFGS: 45 21:08:42 -555.239209 0.978049 BFGS: 46 21:08:42 -555.402548 0.966344 BFGS: 47 21:08:42 -555.564449 0.954586 BFGS: 48 21:08:42 -555.724856 0.942775 BFGS: 49 21:08:43 -555.883715 0.930907 BFGS: 50 21:08:43 -556.040973 0.918982 BFGS: 51 21:08:43 -556.196583 0.906996 BFGS: 52 21:08:43 -556.350496 0.894950 BFGS: 53 21:08:43 -556.502668 0.882841 BFGS: 54 21:08:43 -556.653057 0.870668 BFGS: 55 21:08:43 -556.801621 0.858429 BFGS: 56 21:08:43 -556.948322 0.846124 BFGS: 57 21:08:43 -557.093123 0.833750 BFGS: 58 21:08:43 -557.235988 0.821308 BFGS: 59 21:08:44 -557.376882 0.808795 BFGS: 60 21:08:44 -557.515775 0.796211 BFGS: 61 21:08:44 -557.652635 0.783556 BFGS: 62 21:08:44 -557.787431 0.770827 BFGS: 63 21:08:44 -557.920136 0.758024 BFGS: 64 21:08:44 -558.050723 0.745149 BFGS: 65 21:08:44 -558.179166 0.732194 BFGS: 66 21:08:44 -558.305435 0.719153 BFGS: 67 21:08:44 -558.429499 0.706026 BFGS: 68 21:08:44 -558.551329 0.692809 BFGS: 69 21:08:44 -558.670895 0.679501 BFGS: 70 21:08:45 -558.788169 0.666102 BFGS: 71 21:08:45 -558.903122 0.652612 BFGS: 72 21:08:45 -559.015730 0.639029 BFGS: 73 21:08:45 -559.125967 0.625352 BFGS: 74 21:08:45 -559.233809 0.611583 BFGS: 75 21:08:45 -559.339234 0.597718 BFGS: 76 21:08:45 -559.442219 0.583759 BFGS: 77 21:08:45 -559.542743 0.569704 BFGS: 78 21:08:45 -559.640784 0.555554 BFGS: 79 21:08:45 -559.736324 0.541307 BFGS: 80 21:08:45 -559.829342 0.526964 BFGS: 81 21:08:46 -559.919819 0.512523 BFGS: 82 21:08:46 -560.007738 0.497986 BFGS: 83 21:08:46 -560.093081 0.483350 BFGS: 84 21:08:46 -560.175829 0.468616 BFGS: 85 21:08:46 -560.255967 0.453784 BFGS: 86 21:08:46 -560.333477 0.438854 BFGS: 87 21:08:46 -560.408344 0.423824 BFGS: 88 21:08:46 -560.480550 0.408696 BFGS: 89 21:08:46 -560.550081 0.393468 BFGS: 90 21:08:46 -560.616921 0.378140 BFGS: 91 21:08:47 -560.681055 0.362713 BFGS: 92 21:08:47 -560.742468 0.347186 BFGS: 93 21:08:47 -560.801145 0.331558 BFGS: 94 21:08:47 -560.857070 0.315830 BFGS: 95 21:08:47 -560.910231 0.300002 BFGS: 96 21:08:47 -560.960612 0.284073 BFGS: 97 21:08:47 -561.008199 0.268042 BFGS: 98 21:08:47 -561.052977 0.251912 BFGS: 99 21:08:47 -561.094935 0.235681 BFGS: 100 21:08:47 -561.134055 0.219337 BFGS: 101 21:08:47 -561.170321 0.202880 BFGS: 102 21:08:48 -561.203715 0.186309 BFGS: 103 21:08:48 -561.234221 0.169621 BFGS: 104 21:08:48 -561.261820 0.152814 BFGS: 105 21:08:48 -561.286495 0.135890 BFGS: 106 21:08:48 -561.308231 0.118846 BFGS: 107 21:08:48 -561.327011 0.101684 BFGS: 108 21:08:48 -561.342821 0.084402 BFGS: 109 21:08:48 -561.355645 0.066999 BFGS: 110 21:08:48 -561.365471 0.049475 BFGS: 111 21:08:48 -561.372289 0.031829 BFGS: 112 21:08:49 -561.376090 0.014060 BFGS: 113 21:08:49 -561.376969 0.005553 BFGS: 114 21:08:49 -561.376983 0.005137 BFGS: 115 21:08:49 -561.377056 0.001429 BFGS: 116 21:08:49 -561.377057 0.001208 BFGS: 117 21:08:49 -561.377059 0.000522 BFGS: 118 21:08:49 -561.377059 0.000461 BFGS: 119 21:08:49 -561.377059 0.000037 BFGS: 120 21:08:49 -561.377059 0.000007 BFGS: 121 21:08:49 -561.377059 0.000000 BFGS: 122 21:08:49 -561.377059 0.000000 Minimization converged after 122 steps. Maximum force component: 1.957798354415031e-09 eV/Angstrom Maximum stress component: 5.3275458316096904e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.33292771e-01 0.00000000e+00 0.00000000e+00] [2.66707229e-01 8.73074397e-35 5.64897001e-38] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 8.80496623e-35] [1.00000000e+00 0.00000000e+00 7.33292771e-01] [1.00000000e+00 1.92541031e-35 2.66707229e-01] [7.33292771e-01 5.00000000e-01 5.00000000e-01] [2.66707229e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.33292771e-01 5.00000000e-01] [1.00000000e+00 7.66707229e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.33292771e-01] [1.00000000e+00 5.00000000e-01 7.66707229e-01] [2.33292771e-01 0.00000000e+00 5.00000000e-01] [7.66707229e-01 6.50456965e-35 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 1.95425540e-35 2.33292771e-01] [5.00000000e-01 5.27865298e-35 7.66707229e-01] [2.33292771e-01 5.00000000e-01 0.00000000e+00] [7.66707229e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 8.97082555e-35] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 1.04853982e-63 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.85236728e-01 3.85236728e-01 3.85236728e-01] [6.14763272e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 3.85236728e-01 6.14763272e-01] [6.14763272e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 3.85236728e-01] [3.85236728e-01 8.85236728e-01 8.85236728e-01] [6.14763272e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 8.85236728e-01 1.14763272e-01] [6.14763272e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 8.85236728e-01] [8.85236728e-01 3.85236728e-01 8.85236728e-01] [1.14763272e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 3.85236728e-01 1.14763272e-01] [1.14763272e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 8.85236728e-01] [8.85236728e-01 8.85236728e-01 3.85236728e-01] [1.14763272e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 8.85236728e-01 6.14763272e-01] [1.14763272e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 3.85236728e-01] [1.00000000e+00 1.69280419e-01 1.69280419e-01] [1.00000000e+00 8.30719581e-01 1.69280419e-01] [1.00000000e+00 1.69280419e-01 8.30719581e-01] [1.00000000e+00 8.30719581e-01 8.30719581e-01] [1.69280419e-01 1.94704413e-36 1.69280419e-01] [1.69280419e-01 0.00000000e+00 8.30719581e-01] [8.30719581e-01 7.44203534e-35 1.69280419e-01] [8.30719581e-01 4.32676473e-36 8.30719581e-01] [1.69280419e-01 1.69280419e-01 0.00000000e+00] [8.30719581e-01 1.69280419e-01 0.00000000e+00] [1.69280419e-01 8.30719581e-01 9.08620594e-35] [8.30719581e-01 8.30719581e-01 3.43256669e-35] [1.00000000e+00 6.69280419e-01 6.69280419e-01] [1.00000000e+00 3.30719581e-01 6.69280419e-01] [1.00000000e+00 6.69280419e-01 3.30719581e-01] [1.00000000e+00 3.30719581e-01 3.30719581e-01] [1.69280419e-01 5.00000000e-01 6.69280419e-01] [1.69280419e-01 5.00000000e-01 3.30719581e-01] [8.30719581e-01 5.00000000e-01 6.69280419e-01] [8.30719581e-01 5.00000000e-01 3.30719581e-01] [1.69280419e-01 6.69280419e-01 5.00000000e-01] [8.30719581e-01 6.69280419e-01 5.00000000e-01] [1.69280419e-01 3.30719581e-01 5.00000000e-01] [8.30719581e-01 3.30719581e-01 5.00000000e-01] [5.00000000e-01 1.69280419e-01 6.69280419e-01] [5.00000000e-01 8.30719581e-01 6.69280419e-01] [5.00000000e-01 1.69280419e-01 3.30719581e-01] [5.00000000e-01 8.30719581e-01 3.30719581e-01] [6.69280419e-01 2.27876276e-35 6.69280419e-01] [6.69280419e-01 0.00000000e+00 3.30719581e-01] [3.30719581e-01 9.80733340e-35 6.69280419e-01] [3.30719581e-01 1.44225491e-36 3.30719581e-01] [6.69280419e-01 1.69280419e-01 5.00000000e-01] [3.30719581e-01 1.69280419e-01 5.00000000e-01] [6.69280419e-01 8.30719581e-01 5.00000000e-01] [3.30719581e-01 8.30719581e-01 5.00000000e-01] [5.00000000e-01 6.69280419e-01 1.69280419e-01] [5.00000000e-01 3.30719581e-01 1.69280419e-01] [5.00000000e-01 6.69280419e-01 8.30719581e-01] [5.00000000e-01 3.30719581e-01 8.30719581e-01] [6.69280419e-01 5.00000000e-01 1.69280419e-01] [6.69280419e-01 5.00000000e-01 8.30719581e-01] [3.30719581e-01 5.00000000e-01 1.69280419e-01] [3.30719581e-01 5.00000000e-01 8.30719581e-01] [6.69280419e-01 6.69280419e-01 2.42298825e-35] [3.30719581e-01 6.69280419e-01 0.00000000e+00] [6.69280419e-01 3.30719581e-01 5.36518827e-35] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307606601, -1.01269639128063e-31, 2.39283950106662e-32], [3.1054752680749204e-32, 10.432502307606601, 2.2700704487062183e-20], [-2.350158950389112e-32, 2.2700704487076143e-20, 10.432502307606601]]) forces = [[ 7.95567187e-10 2.14317532e-32 -4.28635063e-32] [-7.95567187e-10 -2.14317532e-32 1.60738149e-32] [-2.14317532e-32 7.95567187e-10 1.76326976e-30] [ 1.07158766e-32 -7.95567187e-10 -1.73112213e-30] [ 4.28635063e-32 1.70969038e-30 7.95567187e-10] [-1.07158766e-32 -1.74183801e-30 -7.95567187e-10] [ 7.95567187e-10 2.14317532e-32 -1.07158766e-32] [-7.95567187e-10 -1.07158766e-32 -1.07158766e-32] [ 2.36818948e-42 7.95567187e-10 1.75255388e-30] [-1.07158766e-32 -7.95567187e-10 -1.74183801e-30] [ 2.14317532e-32 1.72040625e-30 7.95567187e-10] [ 1.79219643e-42 -1.74183801e-30 -7.95567187e-10] [ 7.95567187e-10 2.14317532e-32 -2.14317532e-32] [-7.95567187e-10 -2.14317532e-32 3.21476297e-32] [ 2.36818948e-42 7.95567187e-10 1.75255388e-30] [ 3.21476297e-32 -7.95567187e-10 -1.73648007e-30] [ 3.21476297e-32 1.72040625e-30 7.95567187e-10] [ 1.79219643e-42 -1.72576419e-30 -7.95567187e-10] [ 7.95567187e-10 2.14317532e-32 1.82474399e-42] [-7.95567187e-10 -1.07158766e-32 1.07158766e-32] [-1.07158766e-32 7.95567187e-10 1.76326976e-30] [ 1.07158766e-32 -7.95567187e-10 -1.73112213e-30] [ 2.14317532e-32 1.70969038e-30 7.95567187e-10] [-1.07158766e-32 -1.69897450e-30 -7.95567187e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.00133633e-31 -3.32192174e-30 2.51823100e-31] [-1.95564748e-30 2.57716832e-30 -3.72443685e-30] [ 7.28679607e-31 -2.35749285e-30 2.97901369e-30] [-2.22890233e-30 2.02931913e-30 2.01458480e-30] [ 9.85860645e-31 -2.50751512e-30 3.90057908e-30] [-2.01994274e-30 3.20940504e-30 2.67896915e-30] [-2.22890233e-30 2.97097678e-30 -2.21818645e-30] [ 6.96531978e-31 -1.95028954e-30 -2.06548521e-30] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 1.95779835e-09 -1.95779835e-09] [-1.95779835e-09 -1.95779835e-09 -1.95779835e-09] [ 1.95779835e-09 -1.95779835e-09 1.95779835e-09] [-1.95779835e-09 1.95779835e-09 1.95779835e-09] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 4.28635063e-32 5.78068806e-10 -5.78068806e-10] [-3.02298707e-42 -5.78068806e-10 5.78068806e-10] [ 4.18523561e-43 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [-5.78068806e-10 1.27928617e-30 5.78068806e-10] [ 5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [ 5.78068806e-10 1.27928617e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.22570679e-30] [ 5.78068806e-10 -5.78068806e-10 -1.25785442e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.21499091e-30] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 6.42952595e-32 5.78068806e-10 -5.78068806e-10] [-3.02298707e-42 -5.78068806e-10 5.78068806e-10] [ 2.14317532e-32 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.25785442e-30 -5.78068806e-10] [-5.78068806e-10 1.25785442e-30 5.78068806e-10] [ 5.78068806e-10 -1.21499091e-30 -5.78068806e-10] [ 5.78068806e-10 1.25785442e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.23642267e-30] [ 5.78068806e-10 -5.78068806e-10 -1.21499091e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.23642267e-30] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 6.42952595e-32 5.78068806e-10 -5.78068806e-10] [ 1.07158766e-32 -5.78068806e-10 5.78068806e-10] [ 2.14317532e-32 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.25785442e-30 -5.78068806e-10] [-5.78068806e-10 1.25785442e-30 5.78068806e-10] [ 5.78068806e-10 -1.21499091e-30 -5.78068806e-10] [ 5.78068806e-10 1.25785442e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.21499091e-30] [ 5.78068806e-10 -5.78068806e-10 -1.25785442e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.21499091e-30] [ 2.14317532e-32 -5.78068806e-10 -5.78068806e-10] [ 5.35793829e-32 5.78068806e-10 -5.78068806e-10] [-3.02298707e-42 -5.78068806e-10 5.78068806e-10] [ 4.18523561e-43 5.78068806e-10 5.78068806e-10] [-5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [-5.78068806e-10 1.27928617e-30 5.78068806e-10] [ 5.78068806e-10 -1.23642267e-30 -5.78068806e-10] [ 5.78068806e-10 1.27928617e-30 5.78068806e-10] [-5.78068806e-10 -5.78068806e-10 -1.22570679e-30] [ 5.78068806e-10 -5.78068806e-10 -1.22570679e-30] [-5.78068806e-10 5.78068806e-10 1.25785442e-30] [ 5.78068806e-10 5.78068806e-10 1.23642267e-30]] stress = [ 5.32754583e-11 5.32754583e-11 5.32754583e-11 7.15152405e-29 -1.88755748e-35 -2.95908858e-53] energy per atom = -4.839457407479967 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0